Commit 25c22045 authored by Lee-Ping Wang's avatar Lee-Ping Wang
Browse files

Removed an if statement that was causing addHydrogens() to fail for systems containing OH groups.

parent 604a8538
...@@ -734,9 +734,8 @@ class Modeller(object): ...@@ -734,9 +734,8 @@ class Modeller(object):
else: else:
delta = Vec3(random.random(), random.random(), random.random())*nanometer delta = Vec3(random.random(), random.random(), random.random())*nanometer
delta *= 0.1*nanometer/norm(delta) delta *= 0.1*nanometer/norm(delta)
if len(expected) > 1: delta += 0.05*Vec3(random.random(), random.random(), random.random())*nanometer
delta += 0.05*Vec3(random.random(), random.random(), random.random())*nanometer delta *= 0.1*nanometer/norm(delta)
delta *= 0.1*nanometer/norm(delta)
newPositions.append(self.positions[parent.index]+delta) newPositions.append(self.positions[parent.index]+delta)
newTopology.addBond(newAtom, newH) newTopology.addBond(newAtom, newH)
else: else:
...@@ -922,4 +921,4 @@ class Modeller(object): ...@@ -922,4 +921,4 @@ class Modeller(object):
if bond[0] in newAtoms and bond[1] in newAtoms: if bond[0] in newAtoms and bond[1] in newAtoms:
newTopology.addBond(newAtoms[bond[0]], newAtoms[bond[1]]) newTopology.addBond(newAtoms[bond[0]], newAtoms[bond[1]])
self.topology = newTopology self.topology = newTopology
self.positions = newPositions self.positions = newPositions
\ No newline at end of file
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